Title: butafenacil_CONF155_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/290737
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H18ClF3N2O6
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C26 1.724598
F2 C29 1.328126
F3 C29 1.333376
F4 C29 1.332518
O5 C13 1.440749
O5 C25 1.316245
O6 C30 1.427604
O6 C23 1.322904
O7 C16 1.211927
O8 C21 1.215842
O9 C23 1.204079
O10 C25 1.208406
N11 C14 1.427586
N11 C21 1.388825
N11 C16 1.383476
N12 C27 1.467954
N12 C16 1.380772
N12 C15 1.373518
C13 C23 1.528328
C13 C18 1.524890
C13 C17 1.518867
C14 C24 1.383621
C14 C20 1.379820
C15 C29 1.516244
C15 C22 1.341038
C17 H34 1.089769
C17 H33 1.088769
C17 H35 1.087613
C18 H38 1.090149
C18 H37 1.089478
C18 H36 1.088909
C19 C25 1.486952
C19 C26 1.397365
C19 C20 1.392070
C20 H39 1.081919
C21 C22 1.438776
C22 H40 1.077947
C24 C28 1.383487
C24 H41 1.081661
C26 C28 1.386838
C27 H44 1.087069
C27 H42 1.084222
C27 H43 1.082460
C28 H45 1.080866
C30 C31 1.490855
C30 H47 1.092571
C30 H46 1.091161
C31 C32 1.325960
C31 H48 1.085426
C32 H50 1.083217
C32 H49 1.081723

Solvation input

CPCM Dielectric -0.05754480Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2093.80522756 Eh
Nuclear Repulsion 3512.81755384 Eh
Electronic Energy -5606.62278140 Eh
One Electron Energy -9862.93619552 Eh
Two Electron Energy 4256.31341412 Eh
Potential Energy -4180.62235139 Eh
Kinetic Energy 2086.81712383 Eh
Virial Ratio 2.00334869
Dispersion correction -0.027850558 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 45.89968 -47.77611 -1.87643
y 17.75463 -17.95317 -0.19854
z 14.90608 -12.79935 2.10673
μ [Debye] 7.18871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2093.80522756 Eh
CPCM Dielectric -0.0575448 Eh
Nuclear Repulsion 3512.81755384 Eh
Dispersion correction -0.027850558 Eh

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